8-{[3-(furan-2-yl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 332977
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)C)C
• InChI: InChI=1S/C23H29N3O3/c1-17(2)15-26-22(28)24(3)21(27)23(26)9-11-25(12-10-23)16-18-6-4-7-19(14-18)20-8-5-13-29-20/h4-8,13-14,17H,9-12,15-16H2,1-3H3
• InChIKey: NNWRRQSYMOEKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(furan-2-yl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(furan-2-yl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(2-furyl)benzyl]-1-isobutyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.092669256
• LogD (pH = 7.4): 1.6144955
• Log P: 2.9283333
• 摩尔折射率: 112.2143 cm^3
• 极化性: 44.567406 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.99
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4